Crystallography Open Database

Information card for entry 4310557

Preview

Coordinates	4310557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H40 Cl18 Mn4 N8 O10
Calculated formula	C52 H40 Cl18 Mn4 N8 O10
SMILES	c12cccc[n]2[Mn]234([NH](C1)CC[NH]3Cc1cccc[n]21)[Cl][Mn]123([n]5c(cccc5)C[NH]2CC[NH]3Cc2cccc[n]12)[Cl]4.c12c(c(Cl)c(c(c2O[Mn]2(O1)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)O2)Cl)Cl)Cl.c12c(c(Cl)c(c(c2O[Mn]2(O1)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)O2)Cl)Cl)Cl.O.O
Title of publication	Slow Magnetic Relaxation in a Mixed-Valence Mn(II/III) Complex: [MnII2(bispicen)2(μ3-Cl)2MnIII(Cl4Cat)2MnIII(Cl4Cat)2(H2O)2]∞
Authors of publication	Nizamuddin Shaikh; Anangamohan Panja; Sanchita Goswami; Pradyot Banerjee; Pavel Vojtíšek; Yuan-Zhu Zhang; Gang Su; Song Gao
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	849 - 851
a	9.348 ± 0.002 Å
b	12.654 ± 0.002 Å
c	28.525 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3374.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	23
Hermann-Mauguin space group symbol	I 2 2 2
Hall space group symbol	I 2 2
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	4310557.cif
179144	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/05.	4310557.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310557.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310557.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4310557.cif
2045	2010-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4310557 via cif-deposit CGI script.	4310557.cif